[3-methyl-2-(phenylcarbonyl)cyclohexa-1,4-dien-1-yl]-phenyl-iodanium; tris(fluoranyl)methanesulfonate

Systemtic Name: [3-methyl-2-(phenylcarbonyl)cyclohexa-1,4-dien-1-yl]-phenyl-iodanium; tris(fluoranyl)methanesulfonate Openeye Name: (2-benzoyl-3-methyl-cyclohexa-1,4-dien-1-yl)-phenyl-iodonium; trifluoromethanesulfonate CAS Name: (2-benzoyl-3-methyl-1-cyclohexa-1,4-dienyl)-phenyliodonium; trifluoromethanesulfonate IUPAC Name: (2-benzoyl-3-methylcyclohexa-1,4-dien-1-yl)-phenyliodanium; trifluoromethanesulfonate Traditional Name: (2-benzoyl-3-methyl-cyclohexa-1,4-dien-1-yl)-phenyl-iodonium triflate Formula: C21H18F3IO4S MolecularWeight: 550.3299

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Descriptors Computed from Structure

Canonical SMILES:

CC1C=CCC(=C1C(=O)C2=CC=CC=C2)[I+]C3=CC=CC=C3.C(F)(F)(F)S(=O)(=O)[O-]

Isomeric SMILES

CC1C=CCC(=C1C(=O)C2=CC=CC=C2)[I+]C3=CC=CC=C3.C(F)(F)(F)S(=O)(=O)[O-]

InChI

InChI=1S/C20H18IO.CHF3O3S/c1-15-9-8-14-18(21-17-12-6-3-7-13-17)19(15)20(22)16-10-4-2-5-11-16;2-1(3,4)8(5,6)7/h2-13,15H,14H2,1H3;(H,5,6,7)/q+1;/p-1